6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C40H38N6O5S — CID 71553648

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC1CCOCC1
InChIInChI=1S/C40H38N6O5S/c1-25-31(21-41-46(25)22-28-7-2-4-11-34(28)51-24-26-16-19-50-20-17-26)29-13-14-36(43-37(29)39(48)49)45-18-15-27-8-6-9-30(32(27)23-45)38(47)44-40-42-33-10-3-5-12-35(33)52-40/h2-14,21,26H,15-20,22-24H2,1H3,(H,48,49)(H,42,44,47)
InChIKeyXMPCYQGJBQMNTD-UHFFFAOYSA-N
MW714.85 g/mol
LogP7.23
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553648) has the molecular formula C40H38N6O5S and a molecular weight of 714.85 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553648
Molecular FormulaC40H38N6O5S
Molecular Weight714.85 g/mol
Exact Mass714.26
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC1CCOCC1
InChIInChI=1S/C40H38N6O5S/c1-25-31(21-41-46(25)22-28-7-2-4-11-34(28)51-24-26-16-19-50-20-17-26)29-13-14-36(43-37(29)39(48)49)45-18-15-27-8-6-9-30(32(27)23-45)38(47)44-40-42-33-10-3-5-12-35(33)52-40/h2-14,21,26H,15-20,22-24H2,1H3,(H,48,49)(H,42,44,47)
InChIKeyXMPCYQGJBQMNTD-UHFFFAOYSA-N
XLogP7.23
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553648) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC1CCOCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is XMPCYQGJBQMNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O5S/c1-25-31(21-41-46(25)22-28-7-2-4-11-34(28)51-24-26-16-19-50-20-17-26)29-13-14-36(43-37(29)39(48)49)45-18-15-27-8-6-9-30(32(27)23-45)38(47)44-40-42-33-10-3-5-12-35(33)52-40/h2-14,21,26H,15-20,22-24H2,1H3,(H,48,49)(H,42,44,47).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 714.85 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(oxan-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).